MONTE-CARLO CALCULATIONS OF 2ND VIRIAL-COEFFICIENTS OF CHAIN MOLECULES

Monte Carlo calculations have been performed for different types of ch ain molecules whose units interact through Lennard-Jones potentials. F rom the averaged Mayer function, we have evaluated the intermolecular two-body cluster integral, obtaining results for second virial coeffic ients. We have investigated the following points: a) the site modeliza tion of alkanes by comparison of our results with gas phase data of di fferent linear and branched alkanes and their mixtures. b) the predict ion of interpenetration factors for flexible linear and star polymer c hains in a good solvent (or excluded volume conditions). c) the determ ination of the theta point for a model of flexible polymer chains and the comparison of data for finite chains with theoretical predictions.